N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

C23H30IN5O2S — CID 111748869

IUPACN-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C23H29N5O2S.HI/c1-25-23(28-12-11-18(15-28)16-31-20-5-3-2-4-6-20)27-13-17-7-9-19(10-8-17)22(30)26-14-21(24)29;/h2-10,18H,11-16H2,1H3,(H2,24,29)(H,25,27)(H,26,30);1H
InChIKeyDSQIBBIKNVYBMW-UHFFFAOYSA-N
MW567.50 g/mol
LogP2.71
Rot. Bonds8

About N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111748869) has the molecular formula C23H30IN5O2S and a molecular weight of 567.50 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111748869
Molecular FormulaC23H30IN5O2S
Molecular Weight567.50 g/mol
Exact Mass567.12
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C23H29N5O2S.HI/c1-25-23(28-12-11-18(15-28)16-31-20-5-3-2-4-6-20)27-13-17-7-9-19(10-8-17)22(30)26-14-21(24)29;/h2-10,18H,11-16H2,1H3,(H2,24,29)(H,25,27)(H,26,30);1H
InChIKeyDSQIBBIKNVYBMW-UHFFFAOYSA-N
XLogP2.71
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.50
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111749402
N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749151
N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749248
N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749640
N,N'-dimethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748673
N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111748791
N-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111749012
2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111749235
N-(2-bromoprop-2-enyl)-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119145442
N-[(3-cyanophenyl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749292
N-[4-[2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111749284
N'-methyl-N-[(3-nitrophenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748830

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111748869) is N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is DSQIBBIKNVYBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.HI/c1-25-23(28-12-11-18(15-28)16-31-20-5-3-2-4-6-20)27-13-17-7-9-19(10-8-17)22(30)26-14-21(24)29;/h2-10,18H,11-16H2,1H3,(H2,24,29)(H,25,27)(H,26,30);1H.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 567.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111748869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).